4-methyl-2-[(4-propoxyphenyl)formamido]pentanoic acid

• ChemBase ID: 182156
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)c1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)NC(C(=O)O)CC(C)C
• InChI: InChI=1S/C16H23NO4/c1-4-9-21-13-7-5-12(6-8-13)15(18)17-14(16(19)20)10-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: MAISIMVJISDSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[(4-propoxyphenyl)formamido]pentanoic acid
• IUPAC Traditional name: 4-methyl-2-[(4-propoxyphenyl)formamido]pentanoic acid

Database IDs

• PubChem SID: 164238066
• PubChem CID: 3832564

CALCULATED PROPERTIES

• Acid pKa: 3.5018752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0801793
• LogD (pH = 7.4): -0.3047542
• Log P: 3.0700788
• Molar Refractivity: 80.021 cm^3
• Polarizability: 30.94025 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds